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ENAMINE-ZINC02627305

 MMsINC code: MMs01259703
Type: Neutral
Formula: C23H23N4O3+
SMILES:   o1cc(c2c1cc1CCCc1c2)CC(=O)NNC(=O)Cc1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C23H22N4O3/c1-27-19-8-3-2-7-18(19)24-21(27)12-23(29)26-25-22(28)11-16-13-30-20-10-15-6-4-5-14(15)9-17(16)20/h2-3,7-10,13H,4-6,11-12H2,1H3,(H,25,28)(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.462 g/mol  logS: -6.63383  SlogP: 2.51898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707532  Sterimol/B1: 2.30777  Sterimol/B2: 4.90666  Sterimol/B3: 5.937
  Sterimol/B4: 7.06543  Sterimol/L: 18.4255 
 
 Surface and Volume Properties
  Accessible surface: 708.783  Positive charged surface: 469.561  Negative charged surface: 234.567  Volume: 385.125
  Hydrophobic surface: 540.688  Hydrophilic surface: 168.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01259704
ENAMINE-ZINC02627305